Abstract
The vibrational self-consistent-field (VSCF) method was extended using a partially separable wave function for the calculation of anharmonic vibrational states of polyatomic molecules. The method analyzed the correlation effects between modes in VSCF calculations in which some modes were treated as mutually fully correlated and some as separable. The explicitly coupled modes were chosen on the physical ground.
Original language | English |
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Pages (from-to) | 8763-8768 |
Number of pages | 6 |
Journal | Journal of Chemical Physics |
Volume | 114 |
Issue number | 20 |
DOIs | |
State | Published - 22 May 2001 |